SM
Shams Mehdi
physics.chem-phArtificial Intelligencebiophysicscond-mat.dis-nncond-mat.stat-mechcs.LGMachine LearningMolecular Dynamics Simulationphysics.comp-phAmino Acids
On Valency
published · living versionsW_cqr4u993·v1 · currentpublished
The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry
with Eliu Huerta, Xiaoyun Wang, Geetika Gupta, Edward H. Sargent +5
1 version
Preprints & journals
10 papers in the corpus · 2021–2026The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry2609.05643v1 · Eliu Huerta, Xiaoyun Wang, Geetika Gupta et al.2026 · 0 citationsarXivon Valency
Knowing when to trust machine-learned interatomic potentials2605.00640v1 · Shams Mehdi, Ilkwon Cho, Olexandr Isayev2026 · 0 citationsarXiv
Ab initio prediction of RNA structure ensembles with RNAnneal.41659490 · Herron, Lukas, Qiu, Yunrui, Verma, Anjali et al.2026 · 5 citationsbioRxiv : the preprint server for biology. 2026
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.40035582 · Tribello, Gareth A, Bonomi, Massimiliano, Bussi, Giovanni et al.2025 · 35 citationsThe Journal of chemical physics. 2025;162(9)
Machine learning-augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTP riboswitch ligands.39314358 · Fullenkamp, Christopher R, Mehdi, Shams, Jones, Christopher P et al.2025 · 13 citationsbioRxiv : the preprint server for biology. 2024
Thermodynamics-inspired explanations of artificial intelligence.39251574 · Mehdi, Shams, Tiwary, Pratyush2024 · 42 citationsNature communications. 2024;15(1):7859
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?38262436 · Wang, Ruiyu, Mehdi, Shams, Zou, Ziyue et al.2024 · 18 citationsThe journal of physical chemistry. B. 2024;128(4):1012-1021
Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive Information Bottleneck and Bias Exchange Metadynamics10.1101/2023.07.24.550401v1 · Pomarici, N., Mehdi, S., Quoika, P. et al.2023 · 6 citationsbioRxiv
Molecular recognition of methylated amino acids and peptides by Pillar[6]MaxQ.36097881 · King, David, Wilson, Chelsea R, Herron, Lukas et al.2022 · 12 citationsOrganic & biomolecular chemistry. 2022;20(37):7429-7438
Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck.35384668 · Mehdi, Shams, Wang, Dedi, Pant, Shashank et al.2022 · 60 citationsJournal of chemical theory and computation. 2022;18(5):3231-3238
Career total: 17 works. 10 are in this corpus.
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